3-bromo-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline

C13H16BrN3 — CID 61226128

IUPAC3-bromo-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline
SMILESCc1nn(Cc2ccc(N)cc2Br)c(C)c1C
InChIInChI=1S/C13H16BrN3/c1-8-9(2)16-17(10(8)3)7-11-4-5-12(15)6-13(11)14/h4-6H,7,15H2,1-3H3
InChIKeyBACFWPDLASNKFN-UHFFFAOYSA-N
MW294.20 g/mol
LogP3.20
Rot. Bonds2

About 3-bromo-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline

3-bromo-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline (PubChem CID 61226128) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 3-bromo-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline
PubChem CID61226128
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name3-bromo-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline
SMILESCc1nn(Cc2ccc(N)cc2Br)c(C)c1C
InChIInChI=1S/C13H16BrN3/c1-8-9(2)16-17(10(8)3)7-11-4-5-12(15)6-13(11)14/h4-6H,7,15H2,1-3H3
InChIKeyBACFWPDLASNKFN-UHFFFAOYSA-N
XLogP3.20
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline
CID 62130009
[3-bromo-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]methanamine
CID 102772156
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-fluoroaniline
CID 64770630
5-chloro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline
CID 62101913
[5-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]methanamine
CID 63289261
2-fluoro-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline
CID 107347654
3-bromo-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 60791193
3-bromo-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzohydrazide
CID 102774824
2-[(4-amino-2-bromophenyl)methyl]-5-(dimethylamino)pyridazin-3-one
CID 114393483
N-[[3-bromo-4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine
CID 102772070
1-[1-[(2-bromo-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 43647625
[1-[(2-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanol
CID 43647395

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline?
The IUPAC name of 3-bromo-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline (CID 61226128) is 3-bromo-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline?
The canonical SMILES for 3-bromo-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline is Cc1nn(Cc2ccc(N)cc2Br)c(C)c1C.
What is the InChIKey of 3-bromo-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline?
The InChIKey is BACFWPDLASNKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-8-9(2)16-17(10(8)3)7-11-4-5-12(15)6-13(11)14/h4-6H,7,15H2,1-3H3.
What are the key properties of 3-bromo-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline?
3-bromo-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline has a molecular weight of 294.20 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline is sourced from PubChem (CID 61226128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).